[2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethanimidoyl] 3-fluoropyridine-4-carboximidothioate

C27H28FN11S2 — CID 143756103

About [2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethanimidoyl] 3-fluoropyridine-4-carboximidothioate

[2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethanimidoyl] 3-fluoropyridine-4-carboximidothioate (PubChem CID 143756103) has the molecular formula C27H28FN11S2 and a molecular weight of 589.73 g/mol. Its IUPAC name is [2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethanimidoyl] 3-fluoropyridine-4-carboximidothioate.

Molecular Properties

• Compound Name: [2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethanimidoyl] 3-fluoropyridine-4-carboximidothioate
• PubChem CID: 143756103
• Molecular Formula: C27H28FN11S2
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.20
• IUPAC Name: [2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethanimidoyl] 3-fluoropyridine-4-carboximidothioate
• SMILES: [H]/N=C(/Cn1cc(-c2cnc3c(Nc4cc(CN5CCCCC5)ns4)nc(C)cn23)cn1)S/C(=N/[H])c1ccncc1F
• InChI: InChI=1S/C27H28FN11S2/c1-17-13-39-22(18-10-33-38(14-18)16-23(29)40-25(30)20-5-6-31-11-21(20)28)12-32-27(39)26(34-17)35-24-9-19(36-41-24)15-37-7-3-2-4-8-37/h5-6,9-14,29-30H,2-4,7-8,15-16H2,1H3,(H,34,35)/b29-23-,30-25+
• InChIKey: GWWURVRVWPMZNE-HGMDTPNTSA-N
• XLogP: 5.36
• TPSA: 136.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethanimidoyl] 3-fluoropyridine-4-carboximidothioate?

The IUPAC name of [2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethanimidoyl] 3-fluoropyridine-4-carboximidothioate (CID 143756103) is [2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethanimidoyl] 3-fluoropyridine-4-carboximidothioate.

What is the SMILES notation for [2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethanimidoyl] 3-fluoropyridine-4-carboximidothioate?

The canonical SMILES for [2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethanimidoyl] 3-fluoropyridine-4-carboximidothioate is [H]/N=C(/Cn1cc(-c2cnc3c(Nc4cc(CN5CCCCC5)ns4)nc(C)cn23)cn1)S/C(=N/[H])c1ccncc1F.

What is the InChIKey of [2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethanimidoyl] 3-fluoropyridine-4-carboximidothioate?

The InChIKey is GWWURVRVWPMZNE-HGMDTPNTSA-N. The full InChI is InChI=1S/C27H28FN11S2/c1-17-13-39-22(18-10-33-38(14-18)16-23(29)40-25(30)20-5-6-31-11-21(20)28)12-32-27(39)26(34-17)35-24-9-19(36-41-24)15-37-7-3-2-4-8-37/h5-6,9-14,29-30H,2-4,7-8,15-16H2,1H3,(H,34,35)/b29-23-,30-25+.

What are the key properties of [2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethanimidoyl] 3-fluoropyridine-4-carboximidothioate?

[2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethanimidoyl] 3-fluoropyridine-4-carboximidothioate has a molecular weight of 589.73 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethanimidoyl] 3-fluoropyridine-4-carboximidothioate is sourced from PubChem (CID 143756103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).